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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Template |
Total Processing Time | NA (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | LD4L |
Formula | C228H382O191 |
IUPAC InChI Key | JYJIGFIDKWBXDU-NUEIOYESSA-N |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@@H]1O[C@@]([C@H]([C@H]1O)O)(OC[C@@]1(OC[C@]2(OC[C@@]3(OC[C@]4(OC[C@@]5(OC[C@]6(OC[C@@]7(OC[C@]8(OC[C@@]9(OC[C@]%10(OC[C@]%11(OC[C@@]%12(OC[C@]%13(OC[C@@]%14(OC[C@@]%15(OC[C@@]%16(OC[C@]%17(OC[C@]%18(O[C@H]%19O[C@H](CO)[C@H]([C@H]([C@H]%19O)O)O)O[C@@H]([C@H]([C@H]%18O)O)CO)O[C@H]([C@@H]([C@@H]%17O)O)CO)O[C@@H]([C@H]([C@H]%16O)O)CO)O[C@@H]([C@@H]([C@@H]%15O)O)CO)O[C@@H]([C@H]([C@H]%14O)O)CO)O[C@H]([C@@H]([C@@H]%13O)O)CO)O[C@@H]([C@H]([C@H]%12O)O)CO)O[C@H]([C@H]([C@H]%11O)O)CO)O[C@@H]([C@H]([C@H]%10O)O)CO)O[C@@H]([C@H]([C@H]9O)O)CO)O[C@@H]([C@@H]([C@@H]8O)O)CO)O[C@@H]([C@H]([C@H]7O)O)CO)O[C@H]([C@@H]([C@@H]6O)O)CO)O[C@@H]([C@H]([C@H]5O)O)CO)O[C@H]([C@@H]([C@@H]4O)O)CO)O[C@@H]([C@H]([C@H]3O)O)CO)O[C@H]([C@@H]([C@@H]2O)O)CO)O[C@H]([C@@H]([C@@H]1O)O)CO)CO[C@@]1(CO[C@]2(CO[C@]3(CO[C@]4(CO[C@@]5(CO[C@]6(CO[C@@]7(CO[C@]8(CO[C@]9(CO[C@@]%10(CO[C@]%11(CO[C@@]%12(CO[C@]%13(CO[C@@]%14(CO[C@]%15(CO[C@@]%16(CO[C@]%17(CO[C@@]%18(CO)O[C@H]([C@@H]([C@@H]%18O)O)CO)O[C@@H]([C@H]([C@H]%17O)O)CO)O[C@@H]([C@@H]([C@@H]%16O)O)CO)O[C@@H]([C@H]([C@H]%15O)O)CO)O[C@@H]([C@H]([C@H]%14O)O)CO)O[C@@H]([C@H]([C@H]%13O)O)CO)O[C@H]([C@@H]([C@@H]%12O)O)CO)O[C@@H]([C@H]([C@H]%11O)O)CO)O[C@@H]([C@@H]([C@@H]%10O)O)CO)O[C@H]([C@H]([C@H]9O)O)CO)O[C@@H]([C@H]([C@H]8O)O)CO)O[C@H]([C@@H]([C@@H]7O)O)CO)O[C@@H]([C@H]([C@H]6O)O)CO)O[C@H]([C@@H]([C@@H]5O)O)CO)O[C@@H]([C@H]([C@H]4O)O)CO)O[C@H]([C@@H]([C@@H]3O)O)CO)O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@H]([C@@H]([C@@H]1O)O)CO |
Number of atoms | 801 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 350952 |
Visibility | Public |
Molecule Tags |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.